CID 55279470

1314900-33-8

Structural Information

Molecular Formula

C₈H₅ClO₂S

SMILES

C#CC1=CC(=CC=C1)S(=O)(=O)Cl

InChI

InChI=1S/C8H5ClO2S/c1-2-7-4-3-5-8(6-7)12(9,10)11/h1,3-6H

InChIKey

MOYPCQHELPVQTB-UHFFFAOYSA-N

Compound name

3-ethynylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 199.96988 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	200.97716	133.8
[M+Na]+	222.95910	147.0
[M+NH4]+	218.00370	139.1
[M+K]+	238.93304	136.4
[M-H]-	198.96260	127.4
[M+Na-2H]-	220.94455	137.8
[M]+	199.96933	133.9
[M]-	199.97043	133.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe